4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H7N3O2S — CID 783797

IUPAC4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccccc1O
InChIInChI=1S/C8H7N3O2S/c12-6-4-2-1-3-5(6)11-7(13)9-10-8(11)14/h1-4,12H,(H,9,13)(H,10,14)
InChIKeyZATUWIVMZMAPTI-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.93
Rot. Bonds1

About 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 783797) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID783797
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccccc1O
InChIInChI=1S/C8H7N3O2S/c12-6-4-2-1-3-5(6)11-7(13)9-10-8(11)14/h1-4,12H,(H,9,13)(H,10,14)
InChIKeyZATUWIVMZMAPTI-UHFFFAOYSA-N
XLogP0.93
TPSA73.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 783797) is 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccccc1O.
What is the InChIKey of 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is ZATUWIVMZMAPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-6-4-2-1-3-5(6)11-7(13)9-10-8(11)14/h1-4,12H,(H,9,13)(H,10,14).
What are the key properties of 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 209.23 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 783797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).